2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine

C32H31N5O — CID 138486966

IUPAC2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4nc5ccccc5n4C)[C@H]3C)c12
InChIInChI=1S/C32H31N5O/c1-19-15-18-27-28(22-17-16-20(2)33-30(22)38-27)29(19)32(4,5)37-21(3)36(25-13-9-10-14-26(25)37)31-34-23-11-7-8-12-24(23)35(31)6/h7-18,21H,1-6H3/t21-/m1/s1
InChIKeyMDMCLOCZOWJSKL-OAQYLSRUSA-N
MW501.63 g/mol
LogP7.72
Rot. Bonds3

About 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine

2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 138486966) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID138486966
Molecular FormulaC32H31N5O
Molecular Weight501.63 g/mol
Exact Mass501.25
IUPAC Name2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4nc5ccccc5n4C)[C@H]3C)c12
InChIInChI=1S/C32H31N5O/c1-19-15-18-27-28(22-17-16-20(2)33-30(22)38-27)29(19)32(4,5)37-21(3)36(25-13-9-10-14-26(25)37)31-34-23-11-7-8-12-24(23)35(31)6/h7-18,21H,1-6H3/t21-/m1/s1
InChIKeyMDMCLOCZOWJSKL-OAQYLSRUSA-N
XLogP7.72
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 138486966) is 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4nc5ccccc5n4C)[C@H]3C)c12.
What is the InChIKey of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is MDMCLOCZOWJSKL-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31N5O/c1-19-15-18-27-28(22-17-16-20(2)33-30(22)38-27)29(19)32(4,5)37-21(3)36(25-13-9-10-14-26(25)37)31-34-23-11-7-8-12-24(23)35(31)6/h7-18,21H,1-6H3/t21-/m1/s1.
What are the key properties of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 501.63 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 138486966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).